8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate

C47H45Cl3N12O11 — CID 159203707

About 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate

8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate (PubChem CID 159203707) has the molecular formula C47H45Cl3N12O11 and a molecular weight of 1060.31 g/mol. Its IUPAC name is 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate
• PubChem CID: 159203707
• Molecular Formula: C47H45Cl3N12O11
• Molecular Weight: 1060.31 g/mol
• Exact Mass: 1058.24
• IUPAC Name: 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate
• SMILES: CCOC(=O)c1cnn2c3c(c(Cl)nc12)OCCN3.CCOC(=O)c1cnn2c3c(c(Cl)nc12)OCCN3Cc1ccc(OC)cc1.COc1ccc(CN2CCOc3c(Cl)nc4c(C(=O)O)cnn4c32)cc1
• InChI: InChI=1S/C19H19ClN4O4.C17H15ClN4O4.C11H11ClN4O3/c1-3-27-19(25)14-10-21-24-17(14)22-16(20)15-18(24)23(8-9-28-15)11-12-4-6-13(26-2)7-5-12;1-25-11-4-2-10(3-5-11)9-21-6-7-26-13-14(18)20-15-12(17(23)24)8-19-22(15)16(13)21;1-2-18-11(17)6-5-14-16-9(6)15-8(12)7-10(16)13-3-4-19-7/h4-7,10H,3,8-9,11H2,1-2H3;2-5,8H,6-7,9H2,1H3,(H,23,24);5,13H,2-4H2,1H3
• InChIKey: KPPLOYPIMTXNDF-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 245.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.31
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate?

The IUPAC name of 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate (CID 159203707) is 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate.

What is the SMILES notation for 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate?

The canonical SMILES for 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate is CCOC(=O)c1cnn2c3c(c(Cl)nc12)OCCN3.CCOC(=O)c1cnn2c3c(c(Cl)nc12)OCCN3Cc1ccc(OC)cc1.COc1ccc(CN2CCOc3c(Cl)nc4c(C(=O)O)cnn4c32)cc1.

What is the InChIKey of 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate?

The InChIKey is KPPLOYPIMTXNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4.C17H15ClN4O4.C11H11ClN4O3/c1-3-27-19(25)14-10-21-24-17(14)22-16(20)15-18(24)23(8-9-28-15)11-12-4-6-13(26-2)7-5-12;1-25-11-4-2-10(3-5-11)9-21-6-7-26-13-14(18)20-15-12(17(23)24)8-19-22(15)16(13)21;1-2-18-11(17)6-5-14-16-9(6)15-8(12)7-10(16)13-3-4-19-7/h4-7,10H,3,8-9,11H2,1-2H3;2-5,8H,6-7,9H2,1H3,(H,23,24);5,13H,2-4H2,1H3.

What are the key properties of 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate?

8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate has a molecular weight of 1060.31 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid;ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate;ethyl 8-chloro-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylate is sourced from PubChem (CID 159203707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).